5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one

C19H18ClN3OS2 — CID 139215949

IUPAC5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=S)c1C2c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3OS2/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)
InChIKeyMHMKJGDAFJMBIZ-UHFFFAOYSA-N
MW403.96 g/mol
LogP5.66
Rot. Bonds1

About 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one

5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one (PubChem CID 139215949) has the molecular formula C19H18ClN3OS2 and a molecular weight of 403.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
PubChem CID139215949
Molecular FormulaC19H18ClN3OS2
Molecular Weight403.96 g/mol
Exact Mass403.06
IUPAC Name5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=S)c1C2c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3OS2/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)
InChIKeyMHMKJGDAFJMBIZ-UHFFFAOYSA-N
XLogP5.66
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one?
The IUPAC name of 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one (CID 139215949) is 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one.
What is the SMILES notation for 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one?
The canonical SMILES for 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=S)c1C2c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one?
The InChIKey is MHMKJGDAFJMBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS2/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(20)6-4-9)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26).
What are the key properties of 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one?
5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one has a molecular weight of 403.96 g/mol, XLogP of 5.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one is sourced from PubChem (CID 139215949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).